ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Table 10 Four SubFP fragment alerts and representative structures

No.	Fingerprint	Description	SMILES	R ²_adj change	Cramer’s V
1	SubFP294	Trifluoromethyl	[FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1])	0.00173	0.15737
2	SubFP9	Alkylfluoride	[FX1][CX4]	0.00024	0.15386
3	SubFP179	Hetero N basic H	[nX3H1 + 0]	0.00161	0.14669
4	SubFP275	Heterocyclic	[!#6;!R0]	0.00002	0.14306

ISSN: 1758-2946